5-(4-pentanoylphenyl)sulfanyl-2,3-dihydroinden-1-one

C20H20O2S — CID 141405012

IUPAC5-(4-pentanoylphenyl)sulfanyl-2,3-dihydroinden-1-one
SMILESCCCCC(=O)c1ccc(Sc2ccc3c(c2)CCC3=O)cc1
InChIInChI=1S/C20H20O2S/c1-2-3-4-19(21)14-5-8-16(9-6-14)23-17-10-11-18-15(13-17)7-12-20(18)22/h5-6,8-11,13H,2-4,7,12H2,1H3
InChIKeyINNNCNSMZVGJSL-UHFFFAOYSA-N
MW324.44 g/mol
LogP5.34
Rot. Bonds6

About 5-(4-pentanoylphenyl)sulfanyl-2,3-dihydroinden-1-one

5-(4-pentanoylphenyl)sulfanyl-2,3-dihydroinden-1-one (PubChem CID 141405012) has the molecular formula C20H20O2S and a molecular weight of 324.44 g/mol. Its IUPAC name is 5-(4-pentanoylphenyl)sulfanyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-(4-pentanoylphenyl)sulfanyl-2,3-dihydroinden-1-one
PubChem CID141405012
Molecular FormulaC20H20O2S
Molecular Weight324.44 g/mol
Exact Mass324.12
IUPAC Name5-(4-pentanoylphenyl)sulfanyl-2,3-dihydroinden-1-one
SMILESCCCCC(=O)c1ccc(Sc2ccc3c(c2)CCC3=O)cc1
InChIInChI=1S/C20H20O2S/c1-2-3-4-19(21)14-5-8-16(9-6-14)23-17-10-11-18-15(13-17)7-12-20(18)22/h5-6,8-11,13H,2-4,7,12H2,1H3
InChIKeyINNNCNSMZVGJSL-UHFFFAOYSA-N
XLogP5.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.44
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(cyclopentanecarbonyl)phenyl]sulfanyl-2,3-dihydroinden-1-one
CID 151933304
butyl 1-oxo-2,3-dihydroindene-5-carboxylate
CID 67484921
5-(1-butoxyethenyl)-2,3-dihydroinden-1-one
CID 66586123
1-[4-(1H-indol-5-ylsulfanyl)phenyl]octan-1-one
CID 151160747
1-(4-propan-2-ylsulfanylphenyl)pentan-1-one
CID 82164783
2-(4-pentanoylphenyl)sulfanylbenzoic acid
CID 125468389
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(4-ethylsulfanylphenyl)nonan-1-one
CID 106847827
5-pentoxy-2,3-dihydroinden-1-one
CID 104986088
5-(4-acetylphenyl)sulfanyl-2-hydroxyimino-3H-inden-1-one
CID 144797795
1-[4-(4-isocyanophenyl)sulfanylphenyl]butan-1-one
CID 152847434
1-(2,3-dihydro-1H-indol-5-yl)pentan-1-one
CID 39163742

Frequently Asked Questions

What is the IUPAC name of 5-(4-pentanoylphenyl)sulfanyl-2,3-dihydroinden-1-one?
The IUPAC name of 5-(4-pentanoylphenyl)sulfanyl-2,3-dihydroinden-1-one (CID 141405012) is 5-(4-pentanoylphenyl)sulfanyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-(4-pentanoylphenyl)sulfanyl-2,3-dihydroinden-1-one?
The canonical SMILES for 5-(4-pentanoylphenyl)sulfanyl-2,3-dihydroinden-1-one is CCCCC(=O)c1ccc(Sc2ccc3c(c2)CCC3=O)cc1.
What is the InChIKey of 5-(4-pentanoylphenyl)sulfanyl-2,3-dihydroinden-1-one?
The InChIKey is INNNCNSMZVGJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2S/c1-2-3-4-19(21)14-5-8-16(9-6-14)23-17-10-11-18-15(13-17)7-12-20(18)22/h5-6,8-11,13H,2-4,7,12H2,1H3.
What are the key properties of 5-(4-pentanoylphenyl)sulfanyl-2,3-dihydroinden-1-one?
5-(4-pentanoylphenyl)sulfanyl-2,3-dihydroinden-1-one has a molecular weight of 324.44 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pentanoylphenyl)sulfanyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 141405012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).